(8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195448
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2cc(c(cc2)OC)OC)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H31N3O5/c1-37-21-11-9-20(10-12-21)30-29-23(22-6-4-5-7-24(22)32-29)17-25-31(36)33(18-28(35)34(25)30)15-14-19-8-13-26(38-2)27(16-19)39-3/h4-13,16,25,30,32H,14-15,17-18H2,1-3H3/t25-,30?/m0/s1
• InChIKey: SVKSSWZXLVXEJI-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164251358
• PubChem CID: 16398584

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5562274
• LogD (pH = 7.4): 3.5562274
• Log P: 3.5562274
• Molar Refractivity: 147.0719 cm^3
• Polarizability: 57.952766 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds